BioLiP

PDB

BioLiP

PDB CCD ID:

QNZ

Number of entries in BioLiP:

Chemical formula:

C24 H15 N3 O3

InChI:

InChI=1S/C24H15N3O3/c25-15-17-10-8-16(9-11-17)12-13-22-26-21-7-2-1-6-20(21)23(28)27(22)19-5-3-4-18(14-19)24(29)30/h1-14H,(H,29,30)/b13-12+

InChIKey:

XWICYONKRAKFAQ-OUKQBFOZSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)c1cc(ccc1)N3C(=Nc2c(cccc2)C3=O)\C=C\c4ccc(C#N)cc4
OpenEye OEToolkits 1.9.2	c1ccc2c(c1)C(=O)N(C(=N2)/C=C/c3ccc(cc3)C#N)c4cccc(c4)C(=O)O
CACTVS 3.385	OC(=O)c1cccc(c1)N2C(=O)c3ccccc3N=C2/C=C/c4ccc(cc4)C#N
CACTVS 3.385	OC(=O)c1cccc(c1)N2C(=O)c3ccccc3N=C2C=Cc4ccc(cc4)C#N
OpenEye OEToolkits 1.9.2	c1ccc2c(c1)C(=O)N(C(=N2)C=Cc3ccc(cc3)C#N)c4cccc(c4)C(=O)O

Name:

(E)-3-(2-(4-cyanostyryl)-4-oxoquinazolin-3(4H)-yl)benzoic acid

ChEMBL:

CHEMBL3805841

ZINC:

ZINC000214545246

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).